ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate

C21H27N3O5S — CID 99421164

IUPACethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H27N3O5S/c1-5-28-17(25)12-15-13-30-19(22-15)24-18(26)16(11-14-9-7-6-8-10-14)23-20(27)29-21(2,3)4/h6-10,13,16H,5,11-12H2,1-4H3,(H,23,27)(H,22,24,26)/t16-/m0/s1
InChIKeyBOVTVNPNAGCEPF-INIZCTEOSA-N
MW433.53 g/mol
LogP3.32
Rot. Bonds8

About ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 99421164) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID99421164
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nameethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H27N3O5S/c1-5-28-17(25)12-15-13-30-19(22-15)24-18(26)16(11-14-9-7-6-8-10-14)23-20(27)29-21(2,3)4/h6-10,13,16H,5,11-12H2,1-4H3,(H,23,27)(H,22,24,26)/t16-/m0/s1
InChIKeyBOVTVNPNAGCEPF-INIZCTEOSA-N
XLogP3.32
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 99421164) is ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is BOVTVNPNAGCEPF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-5-28-17(25)12-15-13-30-19(22-15)24-18(26)16(11-14-9-7-6-8-10-14)23-20(27)29-21(2,3)4/h6-10,13,16H,5,11-12H2,1-4H3,(H,23,27)(H,22,24,26)/t16-/m0/s1.
What are the key properties of ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 433.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 99421164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).